Electron driven reactions in sulphur containing analogues of uracil: the case of 2-thiouracil

Literature Information

Publication Date 2014-10-14
DOI 10.1039/C4CP03544E
Impact Factor 3.676
Authors

J. Kopyra, H. Abdoul-Carime, F. Kossoski, M. T. do N. Varella


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Abstract

The fragmentation of 2-thiouracil (TU) molecules induced by low energy (<12 eV) electrons is investigated experimentally and theoretically. It is observed that most of the damage is localised at the sulphur site and in particular visible via the production of the thiocyanate, SCN−, anion. Similar to the canonical nucleobases the loss of the hydrogen atom is a predominant dissociation channel already at the subexcitation energies. The theory shows that for incident electron energies below 3 eV dissociative electron attachment is initiated by shape resonances implicating the π* molecular orbitals. It may also arise from the dipole bound supported state as illustrated by the production of the SCN−, S− and (TU–S)− fragments observed close to 0 eV but also the formation of (TU–H)− species at 0.7 and 1 eV.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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